51004304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 26 26 26 27 27 28 28 28 29 29 29 31 31 32 33 33 33 34 35 35 35 36 36 37 12 13 13 27 18 25 10 55 21 30 16 59 25 30 34 11 13 14 12 15 38 16 18 19 17 20 39 22 23 28 20 25 19 24 40 21 29 26 41 42 43 22 44 45 46 27 30 47 31 33 34 32 48 49 50 51 52 53 54 56 57 58 32 35 60 61 62 63 36 37 64 65 37 66 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 10 4 13 11 14 2 1 11 10 12 15 38 1 1 12 1 11 16 18 1 1 13 1 10 2 19 2 1 14 10 20 17 39 2 1 15 11 22 23 28 1 1 16 6 20 12 25 2 1 17 14 24 19 40 2 1 18 3 12 21 29 1 1 19 13 26 17 41 2 1 21 5 22 18 44 2 1 23 15 30 27 47 2 1 24 17 33 31 34 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -0.8257 -0.6637 -2.9502 0.4657 -4.4084 -1.7368 -1.242 -3.5698 3.7638 -0.0578 -1.4888 -1.5894 -0.0859 0.9619 -2.7082 -0.9984 2.1407 -2.9008 1.4607 0.4953 -4.1115 -3.9416 -2.8837 3.5535 -1.6624 2.0845 -1.6015 -2.6634 -2.9011 -3.6056 4.251 3.5958 3.5764 4.3134 5.7469 5.7752 6.4118 -1.4486 1.5255 2.2492 1.7535 1.0713 0.594 -4.9974 -4.8406 -3.8459 -3.5833 1.7481 1.8193 -1.8751 -1.099 -2.6144 -3.5621 -1.7985 0.4063 -2.1133 -3.8472 -2.7608 -1.3376 4.1599 3.125 4.6053 3.0723 6.1809 5.9842 6.3079 7.488 0.1409 2.422 -2.5491 1.0325 0.8335 -2.7969 -4.0817 2.7959 -2.2491 0.3964 -0.0816 -0.7696 1.142 -0.7665 0.7925 -2.1957 -0.078 -1.0942 1.2829 -2.1981 -0.4289 -0.1247 2.0627 0.1587 -3.0573 1.7902 2.8893 1.1894 -0.7724 1.9169 1.1216 1.7858 0.6914 -1.1816 1.2481 -1.1932 -0.0741 -0.7639 -0.8456 -0.6492 2.0375 -2.8781 -2.5343 -1.0611 0.3876 -1.0551 2.7031 2.8123 1.1678 3.8995 3.0313 0.3053 1.7462 1.816 0.4133 -1.3274 -1.0942 0.2872 -3.6642 2.4054 -0.0081 0.8418 1.6571 1.7043 1.9105 -2.1283 -0.1136 1.0942 0.4428 0.9109 -2.1331 0.837 -1.3473 1.2837 1.5428 -0.6133 -0.9979 -1.1798 0.1672 0.3163 -0.4754 -1.5013 -0.2341 0.201 0.8825 0.5513 -0.6903 0.1841 -1.2997 -0.6495 -0.3512 0.7776 1.835 -0.507 -2.9996 2.403 0.6839 0.6445 1.633 -1.7873 -0.3385 0.5024 -0.0727 0.2849 -2.0372 -1.421 1.1387 -0.1977 -0.0545 -1.7309 0.3137 -1.6682 -1.8723 -1.2109 2.0392 2.6957 -0.1779 -1.4687 -3.6461 -3.2893 -3.234 -2.8803 2.9275 2.8555 2.6305 -1.5373 2.3261 -2.4981 -2.1368 -1.8841 1.4005 -0.3381 -0.2012 0.432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030A439000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 268.1787 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 89.028 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18263370196437175405 10369192 42 17692247861235308132 10675989 125 17112685991671580876 10863032 1 18129384800635228253 10948715 1 18058734585670371321 11370993 144 18342460322517058952 12107698 1 17703502242891429757 12236239 1 14779260895834624004 12422481 6 17897473643193446553 12633257 1 17988938789797671778 12714826 92 18041274482095631376 12788726 201 17274548599100183832 13140716 1 18051134992889586835 13224815 77 18260543442167586552 13402501 40 18413671305122484914 13583140 156 17917713560437344376 14790565 3 18200036118900733104 14856354 85 18336830892187710756 15021287 119 17095243614581457804 15361156 5 18272096002572376948 15788980 27 18060136531678352180 16945 1 17095527275532751111 17349148 13 15985098635222021900 1813 80 17531806986626967612 21033648 144 17559942385612991816 21033648 29 18335967710423824720 23559900 14 18410852196744567440 23569943 247 15552785949591403940 3380486 145 17840018881953510527 3383291 50 18335419118868074795 35225 105 17896857993969918689 392239 28 18342472439041775281 4015057 19 18059559330844276792 460360 51 18200049364779762168 469060 322 16950568800286927961 508706 21 18413384328651552752 5104073 3 18410003356814584504 5265222 85 18339374075784143686 57527452 28 15719686419992865129 70251023 43 17549526853227998831 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.62 10.3 3.29 1.89 14.24 1.76 0.4 -1.14 -1.02 -2.21 -0.81 -1.28 -0.51 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.56 10 0.28 12 0.28 13 0.56 16 0.34 18 0.28 2 -0.56 21 0.28 23 0.06 24 0.2 25 0.66 26 0.14 27 0.28 3 -0.43 30 0.66 31 -0.28 32 -0.29 34 0.49 35 0.28 36 -0.14 37 -0.29 4 -0.68 5 -0.43 55 0.4 59 0.4 6 -0.68 60 0.15 66 0.15 67 0.15 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 13 14 17 19 rings 5 3 12 16 18 25 rings 6 11 12 15 18 21 22 rings 6 17 19 24 26 31 32 rings 6 24 31 34 35 36 37 rings 6 5 15 21 22 23 30 rings 7 2 10 11 13 15 23 27 rings 8 1 10 11 12 13 14 16 20 rings 37 13 13 0 0 0 0 0 1 4